2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C20H26IN3O3 — CID 111093548

IUPAC2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESC=CCc1cc(C/N=C(\N)Nc2ccc(OC)cc2)cc(OC)c1OC.I
InChIInChI=1S/C20H25N3O3.HI/c1-5-6-15-11-14(12-18(25-3)19(15)26-4)13-22-20(21)23-16-7-9-17(24-2)10-8-16;/h5,7-12H,1,6,13H2,2-4H3,(H3,21,22,23);1H
InChIKeyHABYWSKAWGRALC-UHFFFAOYSA-N
MW483.35 g/mol
LogP3.99
Rot. Bonds8

About 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111093548) has the molecular formula C20H26IN3O3 and a molecular weight of 483.35 g/mol. Its IUPAC name is 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111093548
Molecular FormulaC20H26IN3O3
Molecular Weight483.35 g/mol
Exact Mass483.10
IUPAC Name2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESC=CCc1cc(C/N=C(\N)Nc2ccc(OC)cc2)cc(OC)c1OC.I
InChIInChI=1S/C20H25N3O3.HI/c1-5-6-15-11-14(12-18(25-3)19(15)26-4)13-22-20(21)23-16-7-9-17(24-2)10-8-16;/h5,7-12H,1,6,13H2,2-4H3,(H3,21,22,23);1H
InChIKeyHABYWSKAWGRALC-UHFFFAOYSA-N
XLogP3.99
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930329
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110930328
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-[(4-methoxy-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111095695
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111094609
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,3-diethylguanidine
CID 110930320
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111085688
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111066621

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111093548) is 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is C=CCc1cc(C/N=C(\N)Nc2ccc(OC)cc2)cc(OC)c1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is HABYWSKAWGRALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.HI/c1-5-6-15-11-14(12-18(25-3)19(15)26-4)13-22-20(21)23-16-7-9-17(24-2)10-8-16;/h5,7-12H,1,6,13H2,2-4H3,(H3,21,22,23);1H.
What are the key properties of 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 483.35 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111093548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).